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{
"id": "jvasp-43143",
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"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:39.523823Z",
"structure_string": "Co1 H3 C6 N6\n1.0\n3.168646 -5.488256 -0.000000\n3.168646 5.488256 -0.000000\n0.000000 0.000000 5.721214\nCo H C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 H\n0.500001 0.500001 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.239426 0.807373 C\n0.239426 0.239426 0.192627 C\n0.239426 0.000000 0.807373 C\n0.760575 0.000000 0.192627 C\n0.000000 0.760575 0.192627 C\n0.760575 0.760575 0.807373 C\n0.381391 0.000000 0.678740 N\n0.618610 0.000000 0.321260 N\n0.381391 0.381391 0.321260 N\n0.618610 0.618610 0.678740 N\n0.000000 0.618610 0.321260 N\n0.000000 0.381391 0.678740 N\n",
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{
"id": "jvasp-24909",
"created_at": "2022-09-04T14:37:45.855365Z",
"updated_at": "2022-09-04T14:37:45.855385Z",
"structure_string": "Na8 Ti4 S8 O4\n1.0\n0.000000 5.771820 -0.002794\n13.594741 0.000000 0.000000\n0.000000 -2.724483 -6.263028\nNa Ti S O\n8 4 8 4\ndirect\n0.454721 0.360835 0.393526 Na\n0.350239 0.942836 0.213691 Na\n0.954721 0.139165 0.393525 Na\n0.149761 0.442836 0.786309 Na\n0.850239 0.557164 0.213691 Na\n0.045279 0.860834 0.606474 Na\n0.649761 0.057164 0.786308 Na\n0.545279 0.639165 0.606474 Na\n0.340915 0.182973 0.021076 Ti\n0.659085 0.817027 0.978924 Ti\n0.840915 0.317027 0.021075 Ti\n0.159086 0.682973 0.978924 Ti\n0.352706 0.557094 0.192711 S\n0.943816 0.356392 0.365060 S\n0.556184 0.856392 0.634939 S\n0.852706 0.942906 0.192711 S\n0.056184 0.643608 0.634940 S\n0.443816 0.143608 0.365060 S\n0.647294 0.442906 0.807288 S\n0.147294 0.057094 0.807289 S\n0.361299 0.794072 0.019275 O\n0.861298 0.705928 0.019275 O\n0.638702 0.205928 0.980725 O\n0.138702 0.294072 0.980725 O\n",
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{
"id": "jvasp-23535",
"created_at": "2022-09-04T14:37:39.330345Z",
"updated_at": "2022-09-04T14:37:39.330369Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n3.526872 0.000000 -0.613309\n-0.106652 3.525259 -0.613309\n-0.006854 -0.007065 10.407994\nCe Ni B N\n3 2 2 3\ndirect\n0.626516 0.626515 0.253031 Ce\n0.373485 0.373484 0.746968 Ce\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500000 Ni\n0.750000 0.249999 0.500000 Ni\n0.808549 0.808548 0.617096 B\n0.191452 0.191451 0.382904 B\n0.880971 0.880969 0.761940 N\n0.500000 0.500000 -0.000000 N\n0.119030 0.119030 0.238060 N\n",
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{
"id": "jvasp-23190",
"created_at": "2022-09-04T14:37:54.596012Z",
"updated_at": "2022-09-04T14:37:54.596037Z",
"structure_string": "Ba2 Fe1 Mo1 O6\n1.0\n4.883199 -0.000000 -2.818552\n-1.626850 4.604237 -2.818552\n-0.000683 -0.000967 5.638214\nBa Fe Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000001 Mo\n0.747315 0.747315 0.494629 O\n0.252686 0.252685 0.505372 O\n0.747314 0.747314 0.000001 O\n0.252687 0.747314 0.000001 O\n0.252687 0.252687 0.000000 O\n0.747314 0.252687 0.000000 O\n",
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},
{
"id": "jvasp-17460",
"created_at": "2022-09-04T14:37:45.844908Z",
"updated_at": "2022-09-04T14:37:45.844935Z",
"structure_string": "Ba2 Mn3 As2 O2\n1.0\n3.766933 0.000000 -0.791343\n-0.166242 3.763263 -0.791343\n0.391001 0.408654 11.222541\nBa Mn As O\n2 3 2 2\ndirect\n0.590885 0.590883 0.181769 Ba\n0.409116 0.409115 0.818232 Ba\n0.000000 0.000000 0.000000 Mn\n0.749999 0.249998 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.184227 0.184226 0.368455 As\n0.815774 0.815772 0.631547 As\n0.999998 0.500000 0.000000 O\n0.499999 -0.000000 0.000000 O\n",
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],
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"formula_full": "Ba2 Mn3 As2 O2",
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},
{
"id": "jvasp-26460",
"created_at": "2022-09-04T14:37:54.458638Z",
"updated_at": "2022-09-04T14:37:54.458666Z",
"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:45.750146Z",
"updated_at": "2022-09-04T14:37:45.750173Z",
"structure_string": "Sm6 Si4 Cl10 O12\n1.0\n7.411573 0.017428 1.219907\n-0.090424 7.411042 1.219907\n0.007633 0.007745 11.903668\nSm Si Cl O\n6 4 10 12\ndirect\n0.918789 0.413267 0.333020 Sm\n0.500000 0.000000 0.000000 Sm\n0.413267 0.918789 0.333020 Sm\n0.081211 0.586732 0.666980 Sm\n0.586733 0.081211 0.666980 Sm\n0.000000 0.500000 0.000000 Sm\n0.890725 0.182210 0.856572 Si\n0.182210 0.890725 0.856572 Si\n0.817790 0.109274 0.143429 Si\n0.109274 0.817790 0.143429 Si\n0.386415 0.386415 0.640234 Cl\n0.312419 0.900495 0.579316 Cl\n0.759867 0.759867 0.671412 Cl\n0.319402 0.319402 0.995733 Cl\n0.099505 0.687581 0.420685 Cl\n0.240133 0.240133 0.328589 Cl\n0.900495 0.312419 0.579316 Cl\n0.687581 0.099505 0.420685 Cl\n0.613585 0.613585 0.359766 Cl\n0.680598 0.680598 0.004268 Cl\n0.042313 0.608762 0.172656 O\n0.391238 0.957686 0.827345 O\n0.854785 0.145215 0.000000 O\n0.303976 0.868426 0.172872 O\n0.145216 0.854785 0.000000 O\n0.868426 0.303976 0.172872 O\n0.131573 0.696024 0.827129 O\n0.608762 0.042313 0.172656 O\n0.957686 0.391238 0.827345 O\n0.047205 0.047204 0.809527 O\n0.696024 0.131573 0.827129 O\n0.952795 0.952795 0.190474 O\n",
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"formula_full": "Sm6 Si4 Cl10 O12",
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{
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"created_at": "2022-09-04T14:38:04.293983Z",
"updated_at": "2022-09-04T14:38:04.293997Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n0.000000 4.867408 -0.037985\n5.679691 0.000000 0.000000\n0.000000 -0.368057 -8.090020\nLi V C O\n4 2 4 12\ndirect\n0.231965 0.263952 0.547509 Li\n0.768035 0.763952 0.452492 Li\n0.731965 0.236051 0.047508 Li\n0.268035 0.736050 0.952492 Li\n0.250001 -0.000002 0.249997 V\n0.749999 0.499998 0.750003 V\n0.254073 0.209469 0.883844 C\n0.745926 0.709469 0.116156 C\n0.754073 0.290535 0.383845 C\n0.245927 0.790534 0.616155 C\n0.005522 0.751536 0.116986 O\n-0.005523 0.251536 0.883014 O\n0.899640 0.225995 0.261155 O\n0.874069 0.402690 0.508306 O\n0.625933 0.597312 0.991695 O\n0.374067 0.097312 0.008305 O\n0.505521 0.748466 0.616987 O\n0.494479 0.248467 0.383014 O\n0.399639 0.274007 0.761156 O\n0.100360 0.725995 0.738846 O\n0.600361 0.774006 0.238845 O\n0.125931 0.902690 0.491695 O\n",
"nsites": 22,
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],
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"formula_full": "Li4 V2 C4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-56546",
"created_at": "2022-09-04T14:37:40.216001Z",
"updated_at": "2022-09-04T14:37:40.216014Z",
"structure_string": "Cd4 Bi4 Se8 Br4\n1.0\n4.173554 0.000000 0.000000\n0.000000 10.023037 0.000000\n0.000000 0.000000 13.294841\nCd Bi Se Br\n4 4 8 4\ndirect\n0.749999 0.506003 0.736708 Cd\n0.749999 0.006003 0.763292 Cd\n0.250000 0.493997 0.263292 Cd\n0.250000 0.993997 0.236708 Cd\n0.749999 0.306101 0.025963 Bi\n0.250000 0.193900 0.525963 Bi\n0.749999 0.806101 0.474037 Bi\n0.250000 0.693900 0.974036 Bi\n0.749999 0.556561 0.113354 Se\n0.250000 0.943439 0.613354 Se\n0.250000 0.443439 0.886646 Se\n0.749999 0.748978 0.830652 Se\n0.250000 0.251022 0.169348 Se\n0.749999 0.248978 0.669348 Se\n0.250000 0.751023 0.330652 Se\n0.749999 0.056561 0.386646 Se\n0.749999 0.925169 0.103042 Br\n0.250000 0.574832 0.603042 Br\n0.749999 0.425169 0.396958 Br\n0.250000 0.074832 0.896958 Br\n",
"nsites": 20,
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],
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"density_atomic": 0.035961804631055215,
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"formula_full": "Cd4 Bi4 Se8 Br4",
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{
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"created_at": "2022-09-04T14:37:54.441162Z",
"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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}